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Cs3NiF7

Alexandria ALEX

Alex-ID: agm012940792 · Space group: C2/m (#12)

Basic Information

Formula
Cs3NiF7
Alex-ID
agm012940792
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.70
ų
Cell a
6.1093
Å
Cell b
6.1093
Å
Cell c
6.1543
Å
α angle
89.85
°
β angle
90.15
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3NiF7
Cs
3.00 · 27.3%
Ni
1.00 · 9.1%
F
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-2.4276
eV/atom
Corrected total energy
-45.0009
eV
Raw total energy
-42.8369
eV

Electronic Structure

Indirect band gap
1.1533
eV
Direct band gap
1.1533
eV
DOS at Fermi level
-0.0122
Total magnetisation
0.0547
μB

Additional Information

Prototype ID

AB3C7_155_spg12

Decomposition

Cs2NiF6 CsF

Computed at

2025-01-08 04:16:14

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012940792).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm012940792
data_agm012940792
_cell_length_a     6.10926
_cell_length_b     6.10926
_cell_length_c     6.15433
_cell_angle_alpha  89.84805
_cell_angle_beta   90.15195
_cell_angle_gamma  89.98420
_cell_volume       229.69696
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  F1 F 0.54191 0.45809 0.21274 1.00000
  F2 F 0.50311 0.79210 0.45745 1.00000
  F3 F 0.79210 0.50311 0.54255 1.00000
  F4 F 0.20790 0.49689 0.45745 1.00000
  F5 F 0.00000 0.00000 0.00000 1.00000
  F6 F 0.49689 0.20790 0.54255 1.00000
  F7 F 0.45809 0.54191 0.78726 1.00000
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